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Basic Information
CAS No.: 90914-41-3
Name: 3-BROMO-4-CHLORO-1H-PYRAZOLO[3,4-D]PYRIMIDINE
Article Data: 7
Molecular Structure:
Molecular Structure of 90914-41-3 (3-BROMO-4-CHLORO-1H-PYRAZOLO[3,4-D]PYRIMIDINE)
Formula: C5H2 Br Cl N4
Molecular Weight: 233.455
Synonyms: 3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine;NSC 370382
Density: 2.128g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Hazard Symbols: T
Risk Codes: 25
Safety: 45
PSA: 54.46000
LogP: 1.76880
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Chemistry

Molecule structure of 3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine (CAS NO.90914-41-3):

IUPAC Name: 3-Bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine
Molecular Weight: 233.45318 [g/mol]
Molecular Formula: C5H2BrClN4 
Index of Refraction: 1.766
Molar Refractivity: 45.388 cm3
Molar Volume: 109.678 cm3
Polarizability: 17.993×10-24 cm3
Surface Tension: 91.827 dyne/cm
Density: 2.128 g/cm3
Flash Point: 198.988 °C
Enthalpy of Vaporization: 63.143 kJ/mol
Boiling Point: 405.415 °C at 760 mmHg
XLogP3-AA: 2.2
H-Bond Donor: 1
H-Bond Acceptor: 3
Tautomer Count: 4
Exact Mass: 231.915136
MonoIsotopic Mass: 231.915136
Topological Polar Surface Area: 54.5
Heavy Atom Count: 11
Complexity: 157
Canonical SMILES: C1=NC2=NNC(=C2C(=N1)Cl)Br
InChI: InChI=1S/C5H2BrClN4/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H,8,9,10,11)
InChIKey of 3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine (CAS NO.90914-41-3): MDFHFCAMBZNSLV-UHFFFAOYSA-N

Specification

 3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine (CAS NO.90914-41-3) is also named as 1H-Pyrazolo[3,4-d]pyrimidine,3-bromo-4-chloro- ; NSC 370382 ; AmbagaB85015 ; MolPort-005-935-855 ; AC-954; CID340228 ; ZINC17141941 ; EN000047 .